[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.
zhaohscas at yahoo.com.cn
Fri Dec 24 15:30:44 CET 2010
Dear PWSCF users,
The geometry optimization can give the minimal energy of our system. What's the difference between the energy obtained from geometry optimization and the single energy calculation?
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
GnuPG DSA: 0xD108493
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